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Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X‐ray diffraction, band‐target entropy minimization and Rietveld methods
Author(s) -
Schreyer Martin,
Guo Liangfeng,
Thirunahari Satyanarayana,
Gao Feng,
Garland Marc
Publication year - 2014
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576714003379
Subject(s) - powder diffraction , rietveld refinement , diffraction , materials science , crystal structure , crystallography , phase (matter) , x ray crystallography , optics , chemistry , physics , organic chemistry
Crystal structure determination is the key to a detailed understanding of crystalline materials and their properties. This requires either single crystals or high‐quality single‐phase powder X‐ray diffraction data. The present contribution demonstrates a novel method to reconstruct single‐phase powder diffraction data from diffraction patterns of mixtures of several components and subsequently to determine the individual crystal structures. The new method does not require recourse to any database of known materials but relies purely on numerical separation of the mixture data into individual component diffractograms. The resulting diffractograms can subsequently be treated like single‐phase powder diffraction data, i.e. indexing, structure solution and Rietveld refinement. This development opens up a host of new opportunities in materials science and related areas. For example, crystal structures can now be determined at much earlier stages when only impure samples or polymorphic mixtures are available.